2-chloro-5-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,3,4-thiadiazole

C12H13ClN2S2 — CID 80607278

IUPAC2-chloro-5-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,3,4-thiadiazole
SMILESCC(C)c1ccc(SCc2nnc(Cl)s2)cc1
InChIInChI=1S/C12H13ClN2S2/c1-8(2)9-3-5-10(6-4-9)16-7-11-14-15-12(13)17-11/h3-6,8H,7H2,1-2H3
InChIKeyLXLPIDZEAYRESX-UHFFFAOYSA-N
MW284.84 g/mol
LogP4.61
Rot. Bonds4

About 2-chloro-5-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,3,4-thiadiazole

2-chloro-5-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,3,4-thiadiazole (PubChem CID 80607278) has the molecular formula C12H13ClN2S2 and a molecular weight of 284.84 g/mol. Its IUPAC name is 2-chloro-5-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-chloro-5-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,3,4-thiadiazole
PubChem CID80607278
Molecular FormulaC12H13ClN2S2
Molecular Weight284.84 g/mol
Exact Mass284.02
IUPAC Name2-chloro-5-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,3,4-thiadiazole
SMILESCC(C)c1ccc(SCc2nnc(Cl)s2)cc1
InChIInChI=1S/C12H13ClN2S2/c1-8(2)9-3-5-10(6-4-9)16-7-11-14-15-12(13)17-11/h3-6,8H,7H2,1-2H3
InChIKeyLXLPIDZEAYRESX-UHFFFAOYSA-N
XLogP4.61
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.84
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,3,4-thiadiazole?
The IUPAC name of 2-chloro-5-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,3,4-thiadiazole (CID 80607278) is 2-chloro-5-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-chloro-5-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,3,4-thiadiazole?
The canonical SMILES for 2-chloro-5-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,3,4-thiadiazole is CC(C)c1ccc(SCc2nnc(Cl)s2)cc1.
What is the InChIKey of 2-chloro-5-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,3,4-thiadiazole?
The InChIKey is LXLPIDZEAYRESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2S2/c1-8(2)9-3-5-10(6-4-9)16-7-11-14-15-12(13)17-11/h3-6,8H,7H2,1-2H3.
What are the key properties of 2-chloro-5-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,3,4-thiadiazole?
2-chloro-5-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,3,4-thiadiazole has a molecular weight of 284.84 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,3,4-thiadiazole is sourced from PubChem (CID 80607278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).